Materials Data on BiB12H11O6 by Materials Project

doi:10.17188/1731953

Title: Materials Data on BiB12H11O6 by Materials Project

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Abstract

(B6H5)2(BH)10(BBiHO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boranediylradical molecules, two hydrogen peroxide molecules, four B6H5 clusters, and four BBiHO5 clusters. In each B6H5 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.71 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195081

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; BiB12H11O6; B-Bi-H-O

OSTI Identifier:: 1731953

DOI:: https://doi.org/10.17188/1731953

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                    The Materials Project. Materials Data on BiB12H11O6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1731953.

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                    The Materials Project. Materials Data on BiB12H11O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731953

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                    The Materials Project. 2019.  
"Materials Data on BiB12H11O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731953.  https://www.osti.gov/servlets/purl/1731953. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1731953,

  title        = {Materials Data on BiB12H11O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(B6H5)2(BH)10(BBiHO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boranediylradical molecules, two hydrogen peroxide molecules, four B6H5 clusters, and four BBiHO5 clusters. In each B6H5 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.71 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In each BBiHO5 cluster, B is bonded in a single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. Bi1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Bi–H bond length is 2.43 Å. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. H1+ is bonded in a single-bond geometry to one B and one Bi1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Bi1+ and one O2- atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Bi1+ and one O2- atom.},

  doi          = {10.17188/1731953},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1731953

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